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Ta2N is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2N sheet oriented in the (0, 0, 1) direction. Ta is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Ta–N bond lengths are 2.18 Å. N is bonded to six equivalent Ta atoms to form edge-sharing NTa6 octahedra.
ZrO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.31 Å. O2- is bonded to six equivalent Zr2+ atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Mn3PdN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. All Mn–Pd bond lengths are 2.79 Å. Both Mn–N bond lengths are 1.97 Å. Pd is bonded to twelve equivalent Mn atoms to form PdMn12 cuboctahedra that share corners with twelve equivalent PdMn12 cuboctahedra, faces with six equivalent PdMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent PdMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
MnNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent MnS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.49 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent MnS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.49 Å. S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.33+ and one Mn2+ atom.
Co is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co is bonded to twelve equivalent Co atoms to form a mixture of edge, face, and corner-sharing CoCo12 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.50 Å) Co–Co bond lengths.
Rh3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Rh atoms to form TaRh12 cuboctahedra that share corners with twelve equivalent TaRh12 cuboctahedra, edges with twenty-four equivalent RhTa4Rh8 cuboctahedra, faces with six equivalent TaRh12 cuboctahedra, and faces with twelve equivalent RhTa4Rh8 cuboctahedra. All Ta–Rh bond lengths are 2.76 Å. Rh is bonded to four equivalent Ta and eight equivalent Rh atoms to form distorted RhTa4Rh8 cuboctahedra that share corners with twelve equivalent RhTa4Rh8 cuboctahedra, edges with eight equivalent TaRh12 cuboctahedra, edges with sixteen equivalent RhTa4Rh8 cuboctahedra, faces with four equivalent TaRh12 cuboctahedra, and faces with fourteen equivalent RhTa4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.76 Å.
ZrBeSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Be–Si bond lengths are 2.16 Å. Zr2+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing ZrSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Si bond lengths are 2.82 Å. Si4- is bonded in a distorted trigonal planar geometry to three equivalent Be2+ and six equivalent Zr2+ atoms.
MoGe2 is Protactinium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded in a distorted q6 geometry to ten equivalent Ge atoms. There are eight shorter (2.72 Å) and two longer (2.80 Å) Mo–Ge bond lengths. Ge is bonded in a distorted q6 geometry to five equivalent Mo and five equivalent Ge atoms. There are one shorter (2.67 Å) and four longer (2.78 Å) Ge–Ge bond lengths.
Ta5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.87 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ta–Si bond lengths are 2.66 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms.
MnSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Mn–Se bond lengths are 2.68 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
NiMoP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent P3- atoms to form distorted MoP6 pentagonal pyramids that share corners with twelve equivalent NiP6 octahedra, edges with six equivalent MoP6 pentagonal pyramids, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Mo–P bond lengths are 2.47 Å. Ni2+ is bonded to six equivalent P3- atoms to form NiP6 octahedra that share corners with twelve equivalent MoP6 pentagonal pyramids, edges with six equivalent NiP6 octahedra, and faces with two equivalent MoP6 pentagonal pyramids. All Ni–P bond lengths are 2.31 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Mo4+ and three equivalent Ni2+ atoms.
Y3NiAl3Ge2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to one Ni, six equivalent Al, and four equivalent Ge atoms. The Y–Ni bond length is 2.81 Å. There are four shorter (3.22 Å) and two longer (3.31 Å) Y–Al bond lengths. All Y–Ge bond lengths are 2.98 Å. Ni is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Al atoms. All Ni–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Y, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing AlY6Al2Ni2Ge2 tetrahedra. Both Al–Al bond lengths are 2.74 Å. Both Al–Ge bond lengths are 2.76 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Al atoms.
ScGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–3.08 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Sc and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.75 Å.
YGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded to twelve equivalent Ge atoms to form a mixture of distorted edge and face-sharing YGe12 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.49 Å) Y–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms. There are two shorter (2.54 Å) and one longer (2.60 Å) Ge–Ge bond lengths.
Y2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to four equivalent Y, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.09 Å) and three longer (3.37 Å) Y–Y bond lengths. There are three shorter (2.93 Å) and six longer (3.21 Å) Y–Rh bond lengths. All Y–Ge bond lengths are 3.27 Å. Rh is bonded to six equivalent Y, four equivalent Rh, and two equivalent Ge atoms to form distorted RhY6Ge2Rh4 cuboctahedra that share corners with four equivalent GeY6Rh6 cuboctahedra, corners with fourteen equivalent RhY6Ge2Rh4 cuboctahedra, edges with six equivalent RhY6Ge2Rh4 cuboctahedra, faces with six equivalent GeY6Rh6 cuboctahedra, and faces with twelve equivalent RhY6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.81 Å. Both Rh–Ge bond lengths are 2.57 Å. Ge is bonded to six equivalent Y and six equivalent Rh atoms to form distorted GeY6Rh6 cuboctahedra that share corners with six equivalent GeY6Rh6 cuboctahedra, corners with twelve equivalent RhY6Ge2Rh4 cuboctahedra, edges with six equivalent GeY6Rh6 cuboctahedra, and faces with eighteen equivalent RhY6Ge2Rh4 cuboctahedra.
YOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Y–O bond lengths are 2.26 Å. All Y–F bond lengths are 2.51 Å. O2- is bonded to four equivalent Y3+ atoms to form distorted OY4 tetrahedra that share corners with four equivalent OY4 tetrahedra, corners with twelve equivalent FY4 tetrahedra, edges with two equivalent FY4 tetrahedra, and edges with four equivalent OY4 tetrahedra. F1- is bonded to four equivalent Y3+ atoms to form distorted FY4 tetrahedra that share corners with four equivalent FY4 tetrahedra, corners with twelve equivalent OY4 tetrahedra, edges with two equivalent OY4 tetrahedra, and edges with four equivalent FY4 tetrahedra.
K2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing KS4 tetrahedra. All K–S bond lengths are 3.23 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
Pr3(NiGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight equivalent Ni and four equivalent Ge atoms to form a mixture of edge and face-sharing PrNi8Ge4 cuboctahedra. All Pr–Ni bond lengths are 3.18 Å. All Pr–Ge bond lengths are 3.19 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Ni and eight Ge atoms. There are two shorter (3.17 Å) and four longer (3.19 Å) Pr–Ni bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.18–3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to six Pr, one Ni, and two equivalent Ge atoms. The Ni–Ni bond length is 2.40 Å. Both Ni–Ge bond lengths are 2.40 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.40–2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ni atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Pr and three Ni atoms.